CID 505815

Schembl9104271

Structural Information

Molecular Formula
C21H17FN4O4
SMILES
CC1CN(CCN1)C2=C(C=C3C(=C2)N=C4C(=O)C5=C(N4C3=O)C=CC(=C5)C(=O)O)F
InChI
InChI=1S/C21H17FN4O4/c1-10-9-25(5-4-23-10)17-8-15-12(7-14(17)22)20(28)26-16-3-2-11(21(29)30)6-13(16)18(27)19(26)24-15/h2-3,6-8,10,23H,4-5,9H2,1H3,(H,29,30)
InChIKey
JFYPVTHLDRZAPH-UHFFFAOYSA-N
Compound name
2-fluoro-3-(3-methylpiperazin-1-yl)-6,12-dioxoindolo[2,1-b]quinazoline-8-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

408.12338 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.13066 198.3
[M+Na]+ 431.11260 208.3
[M-H]- 407.11610 199.4
[M+NH4]+ 426.15720 206.8
[M+K]+ 447.08654 200.3
[M+H-H2O]+ 391.12064 187.3
[M+HCOO]- 453.12158 206.0
[M+CH3COO]- 467.13723 205.4
[M+Na-2H]- 429.09805 197.1
[M]+ 408.12283 196.1
[M]- 408.12393 196.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe